ChemSpider 2D Image | 4-C-{(1R,2R)-2-Hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl}-3-C-(3,4,5-trihydroxybenzoyl)-1,5-bis(3,4,5-trihydroxyphenyl)-D-erythro-pentodialdos-2-ulose | C41H32O26

4-C-{(1R,2R)-2-Hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl}-3-C-(3,4,5-trihydroxybenzoyl)-1,5-bis(3,4,5-trihydroxyphenyl)-D-erythro-pentodialdos-2-ulose

  • Molecular FormulaC41H32O26
  • Average mass940.677 Da
  • Monoisotopic mass940.118164 Da
  • ChemSpider ID28291310

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-C-{(1R,2R)-2-Hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl}-3-C-(3,4,5-trihydroxybenzoyl)-1,5-bis(3,4,5-trihydroxyphenyl)-D-erythro-pentodialdos-2-ulose [ACD/IUPAC Name]
4-C-{(1R,2R)-2-Hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl}-3-C-(3,4,5-trihydroxybenzoyl)-1,5-bis(3,4,5-trihydroxyphényl)-D-érythro-pentodialdos-2-ulose [French] [ACD/IUPAC Name]
D-erythro-Pentodialdos-2-ulose, 4-C-[(1R,2R)-2-hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-3-C-(3,4,5-trihydroxybenzoyl)-1,5-bis(3,4,5-trihydroxyphenyl)- [ACD/Index Name]
[14937-32-7] [RN]
1,2,3,4,6-o-pentagalloylglucose
14937-32-7 [RN]
MFCD03788860 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 1486.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 239.4±3.0 kJ/mol
Flash Point: 443.4±27.8 °C
Index of Refraction: 1.831
Molar Refractivity: 214.0±0.3 cm3
#H bond acceptors: 26
#H bond donors: 18
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 9.93
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 268.97
ACD/KOC (pH 5.5): 1490.53
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 29.00
Polar Surface Area: 485 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 141.2±3.0 dyne/cm
Molar Volume: 486.8±3.0 cm3

Click to predict properties on the Chemicalize site


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